HRID2153290

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID9742

3-Fluoroaniline

C6H6FN

结构：CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nn5ccccc45)n3)cc2C1

HCID16749888

未命名化合物

结构：O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Cl)n2)c1)C(F)(F)F

HCID59513717

未命名化合物

PRODUCTS

生成物

结构：O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1)C(F)(F)F

HCID59513829

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2e95b52c14b145ffa48087feacaa4f1f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH3:39][N:40]1[CH2:41][CH2:42][c:43]2[c:44]([cH:45][c:46]([NH:47][c:48]3[n:49][c:50](-[c:51]4[c:52](-[c:53]5[cH:54][c:55]([NH:56][C:57](=[O:58])[CH2:59][c:60]6[s:61][cH:62][cH:63][cH:64]6)[cH:65][cH:66][cH:67]5)[n:68][n:69]5[cH:70][cH:71][cH:72][cH:73][c:74]45)[cH:75][cH:76][n:77]3)[cH:78][cH:79]2)[CH2:80]1.[CH3:81][CH2:82][OH:83].[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][c:19]([NH:23][C:24]([C:25]([F:26])([F:27])[F:28])=[O:29])[cH:20][cH:21][cH:22]3)[n:10][n:11]3[c:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1.[ClH:38].[NH2:30][c:31]1[cH:32][cH:33][cH:34][c:35]([F:36])[cH:37]1>>[c:2]1([NH:30][c:31]2[cH:32][cH:33][cH:34][c:35]([F:36])[cH:37]2)[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][c:19]([NH:23][C:24]([C:25]([F:26])([F:27])[F:28])=[O:29])[cH:20][cH:21][cH:22]3)[n:10][n:11]3[c:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1